tert-butyl 3-hydroxy-3-methoxyprop-2-enoate

C8H14O4 — CID 23692137

IUPACtert-butyl 3-hydroxy-3-methoxyprop-2-enoate
SMILESCOC(O)=CC(=O)OC(C)(C)C
InChIInChI=1S/C8H14O4/c1-8(2,3)12-7(10)5-6(9)11-4/h5,9H,1-4H3
InChIKeyXLWDIVZMRDXIQI-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.37
Rot. Bonds2

About tert-butyl 3-hydroxy-3-methoxyprop-2-enoate

tert-butyl 3-hydroxy-3-methoxyprop-2-enoate (PubChem CID 23692137) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-methoxyprop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-methoxyprop-2-enoate
PubChem CID23692137
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Nametert-butyl 3-hydroxy-3-methoxyprop-2-enoate
SMILESCOC(O)=CC(=O)OC(C)(C)C
InChIInChI=1S/C8H14O4/c1-8(2,3)12-7(10)5-6(9)11-4/h5,9H,1-4H3
InChIKeyXLWDIVZMRDXIQI-UHFFFAOYSA-N
XLogP1.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-hydroxy-3-methoxyprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-methoxyprop-2-enoate?
The IUPAC name of tert-butyl 3-hydroxy-3-methoxyprop-2-enoate (CID 23692137) is tert-butyl 3-hydroxy-3-methoxyprop-2-enoate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-methoxyprop-2-enoate?
The canonical SMILES for tert-butyl 3-hydroxy-3-methoxyprop-2-enoate is COC(O)=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-3-methoxyprop-2-enoate?
The InChIKey is XLWDIVZMRDXIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-8(2,3)12-7(10)5-6(9)11-4/h5,9H,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-3-methoxyprop-2-enoate?
tert-butyl 3-hydroxy-3-methoxyprop-2-enoate has a molecular weight of 174.20 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-methoxyprop-2-enoate is sourced from PubChem (CID 23692137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).